Molecular Vibrations of the PO43− Ion, Site Symmetry D2d, in YPO4

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Abstract
Molecular vibrations of the PO43− ion at a site having D2d symmetry are treated theoretically. Symmetry coordinates and G‐matrix elements are derived. Analytical F‐matrix elements corresponding to a generalized valence force field are given. Two of the four observed infrared absorptions are assigned to the B2 and two to the E species and corresponding F matrices calculated. The distribution of potential energy among the internal symmetry coordinates for each infrared‐active normal mode is derived. The results indicate a marked increase in the force constant for bending along the S4 axis for the B2 species which is interpreted as evidence for the formation of P–O–Y bonds.